1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate

C184H237N3O39 — CID 177420954

IUPAC1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCC(=O)OCC(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCCNC(=O)C(C)(COC(=O)CCCCn3c4ccccc4c4ccccc43)COC(=O)CCCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C184H237N3O39/c1-9-13-17-21-25-29-33-37-41-69-126-206-143-99-91-139(92-100-143)173(198)223-151-115-107-147(108-116-151)219-169(194)87-53-45-49-81-163(188)213-133-182(6,134-214-164(189)82-50-46-54-88-170(195)220-148-109-117-152(118-110-148)224-174(199)140-93-101-144(102-94-140)207-127-70-42-38-34-30-26-22-18-14-10-2)179(204)217-137-184(8,178(203)210-130-123-185-177(202)181(5,131-211-167(192)85-65-67-124-186-159-77-61-57-73-155(159)156-74-58-62-78-160(156)186)132-212-168(193)86-66-68-125-187-161-79-63-59-75-157(161)158-76-60-64-80-162(158)187)138-218-180(205)183(7,135-215-165(190)83-51-47-55-89-171(196)221-149-111-119-153(120-112-149)225-175(200)141-95-103-145(104-96-141)208-128-71-43-39-35-31-27-23-19-15-11-3)136-216-166(191)84-52-48-56-90-172(197)222-150-113-121-154(122-114-150)226-176(201)142-97-105-146(106-98-142)209-129-72-44-40-36-32-28-24-20-16-12-4/h57-64,73-80,91-122H,9-56,65-72,81-90,123-138H2,1-8H3,(H,185,202)
InChIKeyJRWVHSONMNYVOX-UHFFFAOYSA-N
MW3114.90 g/mol
LogP40.27
Rot. Bonds117

About 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate

1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate (PubChem CID 177420954) has the molecular formula C184H237N3O39 and a molecular weight of 3114.90 g/mol. Its IUPAC name is 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate.

Molecular Properties

Compound Name1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate
PubChem CID177420954
Molecular FormulaC184H237N3O39
Molecular Weight3114.90 g/mol
Exact Mass3112.67
IUPAC Name1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate
SMILESCCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCC(=O)OCC(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCCNC(=O)C(C)(COC(=O)CCCCn3c4ccccc4c4ccccc43)COC(=O)CCCCn3c4ccccc4c4ccccc43)cc2)cc1
InChIInChI=1S/C184H237N3O39/c1-9-13-17-21-25-29-33-37-41-69-126-206-143-99-91-139(92-100-143)173(198)223-151-115-107-147(108-116-151)219-169(194)87-53-45-49-81-163(188)213-133-182(6,134-214-164(189)82-50-46-54-88-170(195)220-148-109-117-152(118-110-148)224-174(199)140-93-101-144(102-94-140)207-127-70-42-38-34-30-26-22-18-14-10-2)179(204)217-137-184(8,178(203)210-130-123-185-177(202)181(5,131-211-167(192)85-65-67-124-186-159-77-61-57-73-155(159)156-74-58-62-78-160(156)186)132-212-168(193)86-66-68-125-187-161-79-63-59-75-157(161)158-76-60-64-80-162(158)187)138-218-180(205)183(7,135-215-165(190)83-51-47-55-89-171(196)221-149-111-119-153(120-112-149)225-175(200)141-95-103-145(104-96-141)208-128-71-43-39-35-31-27-23-19-15-11-3)136-216-166(191)84-52-48-56-90-172(197)222-150-113-121-154(122-114-150)226-176(201)142-97-105-146(106-98-142)209-129-72-44-40-36-32-28-24-20-16-12-4/h57-64,73-80,91-122H,9-56,65-72,81-90,123-138H2,1-8H3,(H,185,202)
InChIKeyJRWVHSONMNYVOX-UHFFFAOYSA-N
XLogP40.27
TPSA522.98 Ų
H-Bond Donors1
H-Bond Acceptors41
Rotatable Bonds117
Heavy Atoms226
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003114.90
LogP ≤ 540.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1041

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

bis(9-hexylcarbazol-2-yl) benzene-1,4-dicarboxylate
CID 175601220
1-O-[3-[6-oxo-6-[4-(4-propoxybenzoyl)oxyphenoxy]hexanoyl]oxy-4-[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxy-3-[[6-oxo-6-[4-(4-propoxyphenoxy)carbonylphenoxy]hexanoyl]oxymethyl]butyl] 6-O-[4-(4-propoxybenzoyl)oxyphenyl] hexanedioate
CID 101359345
methyl 4-(4-carbazol-9-ylbutoxy)benzoate
CID 68934986
4-(9-octylcarbazol-3-yl)oxycarbonylbenzoic acid
CID 175213708
[4-(4-propoxyphenoxy)carbonylphenyl] 4-octoxybenzoate
CID 101111531
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate?
The IUPAC name of 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate (CID 177420954) is 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate.
What is the SMILES notation for 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate?
The canonical SMILES for 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate is CCCCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OC(=O)CCCCCC(=O)OCC(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCC(C)(COC(=O)C(C)(COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)COC(=O)CCCCCC(=O)Oc3ccc(OC(=O)c4ccc(OCCCCCCCCCCCC)cc4)cc3)C(=O)OCCNC(=O)C(C)(COC(=O)CCCCn3c4ccccc4c4ccccc43)COC(=O)CCCCn3c4ccccc4c4ccccc43)cc2)cc1.
What is the InChIKey of 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate?
The InChIKey is JRWVHSONMNYVOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C184H237N3O39/c1-9-13-17-21-25-29-33-37-41-69-126-206-143-99-91-139(92-100-143)173(198)223-151-115-107-147(108-116-151)219-169(194)87-53-45-49-81-163(188)213-133-182(6,134-214-164(189)82-50-46-54-88-170(195)220-148-109-117-152(118-110-148)224-174(199)140-93-101-144(102-94-140)207-127-70-42-38-34-30-26-22-18-14-10-2)179(204)217-137-184(8,178(203)210-130-123-185-177(202)181(5,131-211-167(192)85-65-67-124-186-159-77-61-57-73-155(159)156-74-58-62-78-160(156)186)132-212-168(193)86-66-68-125-187-161-79-63-59-75-157(161)158-76-60-64-80-162(158)187)138-218-180(205)183(7,135-215-165(190)83-51-47-55-89-171(196)221-149-111-119-153(120-112-149)225-175(200)141-95-103-145(104-96-141)208-128-71-43-39-35-31-27-23-19-15-11-3)136-216-166(191)84-52-48-56-90-172(197)222-150-113-121-154(122-114-150)226-176(201)142-97-105-146(106-98-142)209-129-72-44-40-36-32-28-24-20-16-12-4/h57-64,73-80,91-122H,9-56,65-72,81-90,123-138H2,1-8H3,(H,185,202).
What are the key properties of 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate?
1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate has a molecular weight of 3114.90 g/mol, XLogP of 40.27, 117 rotatable bonds, 1 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[3-[3-[2-[[3-(5-carbazol-9-ylpentanoyloxy)-2-(5-carbazol-9-ylpentanoyloxymethyl)-2-methylpropanoyl]amino]ethoxy]-2-[[3-[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxy-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methylpropanoyl]oxymethyl]-2-methyl-3-oxopropoxy]-2-[[7-[4-(4-dodecoxybenzoyl)oxyphenoxy]-7-oxoheptanoyl]oxymethyl]-2-methyl-3-oxopropyl] 7-O-[4-(4-dodecoxybenzoyl)oxyphenyl] heptanedioate is sourced from PubChem (CID 177420954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).